4-[(5-chlorothiophen-2-yl)methyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 860605
• 分子式: C8H10ClNO3S2
• 平均质量: 267.7529
• 单一同位素质量: 266.97906287
• SMILES: S1(=O)(=O)N(Cc2sc(cc2)Cl)CCOC1
• Canonical SMILES: Clc1ccc(s1)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C8H10ClNO3S2/c9-8-2-1-7(14-8)5-10-3-4-13-6-15(10,11)12/h1-2H,3-6H2
• InChIKey: HRJHUKGMNXWZEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chlorothiophen-2-yl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[(5-chlorothiophen-2-yl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[(5-chloro-2-thienyl)methyl]-1,3,4-oxathiazinane 3,3-dioxide

理论计算性质

JChem

• Acid pKa: 19.042553
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2098775
• LogD (pH = 7.4): 1.2098775
• Log P: 1.2098775
• 摩尔折射率: 57.7697 cm^3
• 极化性: 23.751024 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.92
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2